GENERAL INFO

Title: 000003246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -713.186777272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0773 -1.2561 0.5070 1.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1023 -98.6848 -103.1366 -7.3339 0.2867 -0.8327

JOB |

Energies

Energy Value Units
SCF Done: -713.186767398 Eh
Zero-point correction 0.327885 Eh
Thermal correction to Energy 0.343532 Eh
Thermal correction to Enthalpy 0.344476 Eh
Thermal correction to Gibbs Free Energy 0.286626 Eh
Sum of electronic and zero-point Energies -712.858882 Eh
Sum of electronic and thermal Energies -712.843235 Eh
Sum of electronic and thermal Enthalpies -712.842291 Eh
Sum of electronic and thermal Free Energies -712.900141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1439 -1.1949 0.5092 1.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9209 -98.1057 -102.9943 -7.4867 0.6995 -1.2943

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